1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C16H15BrN4O3 — CID 90262136

IUPAC1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C16H15BrN4O3/c1-10-8-11(22)6-7-15(10)24-9-12-13(17)4-3-5-14(12)21-16(23)20(2)18-19-21/h3-8,22H,9H2,1-2H3
InChIKeyBEMZEAOUMPDCAT-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.32
Rot. Bonds4

About 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 90262136) has the molecular formula C16H15BrN4O3 and a molecular weight of 391.23 g/mol. Its IUPAC name is 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID90262136
Molecular FormulaC16H15BrN4O3
Molecular Weight391.23 g/mol
Exact Mass390.03
IUPAC Name1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1cc(O)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C16H15BrN4O3/c1-10-8-11(22)6-7-15(10)24-9-12-13(17)4-3-5-14(12)21-16(23)20(2)18-19-21/h3-8,22H,9H2,1-2H3
InChIKeyBEMZEAOUMPDCAT-UHFFFAOYSA-N
XLogP2.32
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 90262136) is 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1cc(O)ccc1OCc1c(Br)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is BEMZEAOUMPDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3/c1-10-8-11(22)6-7-15(10)24-9-12-13(17)4-3-5-14(12)21-16(23)20(2)18-19-21/h3-8,22H,9H2,1-2H3.
What are the key properties of 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 391.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).